element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 19:45:24 6402.302657 76.809247 BFGS: 1 19:45:25 6390.343019 76.634442 BFGS: 2 19:45:25 6378.510384 76.461215 BFGS: 3 19:45:25 6366.768882 76.288915 BFGS: 4 19:45:25 6355.097242 76.117294 BFGS: 5 19:45:25 6343.481698 75.946167 BFGS: 6 19:45:25 6331.912559 75.775466 BFGS: 7 19:45:25 6320.384671 75.605378 BFGS: 8 19:45:25 6308.895828 75.435960 BFGS: 9 19:45:25 6297.445469 75.266994 BFGS: 10 19:45:25 6286.031299 75.098433 BFGS: 11 19:45:25 6274.652040 74.930259 BFGS: 12 19:45:26 6263.306219 74.762576 BFGS: 13 19:45:26 6251.992556 74.595333 BFGS: 14 19:45:26 6240.710018 74.428616 BFGS: 15 19:45:26 6229.457671 74.263042 BFGS: 16 19:45:27 6218.234047 74.098375 BFGS: 17 19:45:27 6207.038441 73.935112 BFGS: 18 19:45:27 6195.870448 73.772866 BFGS: 19 19:45:27 6184.728882 73.611141 BFGS: 20 19:45:28 6173.613047 73.449743 BFGS: 21 19:45:28 6162.522836 73.288734 BFGS: 22 19:45:29 6151.458627 73.128041 BFGS: 23 19:45:29 6140.420136 72.967660 BFGS: 24 19:45:29 6129.407113 72.807588 BFGS: 25 19:45:30 6118.419307 72.647924 BFGS: 26 19:45:31 6107.457408 72.488592 BFGS: 27 19:45:31 6096.521357 72.329660 BFGS: 28 19:45:32 6085.611685 72.171022 BFGS: 29 19:45:32 6074.728176 72.012682 BFGS: 30 19:45:32 6063.870625 71.854643 BFGS: 31 19:45:33 6053.038830 71.696989 BFGS: 32 19:45:33 6042.232578 71.539879 BFGS: 33 19:45:33 6031.453052 71.383129 BFGS: 34 19:45:33 6020.700968 71.226737 BFGS: 35 19:45:34 6009.976248 71.070882 BFGS: 36 19:45:34 5999.278421 70.915377 BFGS: 37 19:45:34 5988.607237 70.760228 BFGS: 38 19:45:35 5977.962416 70.606085 BFGS: 39 19:45:35 5967.343116 70.452262 BFGS: 40 19:45:35 5956.749035 70.298753 BFGS: 41 19:45:36 5946.180273 70.145561 BFGS: 42 19:45:36 5935.636965 69.992688 BFGS: 43 19:45:37 5925.118809 69.840131 BFGS: 44 19:45:38 5914.625499 69.688058 BFGS: 45 19:45:38 5904.156562 69.536551 BFGS: 46 19:45:39 5893.711412 69.385446 BFGS: 47 19:45:40 5883.289627 69.234604 BFGS: 48 19:45:40 5872.890927 69.084018 BFGS: 49 19:45:41 5862.515024 68.933680 BFGS: 50 19:45:41 5852.161620 68.783583 BFGS: 51 19:45:42 5841.830412 68.633720 BFGS: 52 19:45:42 5831.521084 68.484083 BFGS: 53 19:45:42 5821.233313 68.334720 BFGS: 54 19:45:43 5810.966682 68.185587 BFGS: 55 19:45:43 5800.720807 68.036641 BFGS: 56 19:45:44 5790.495346 67.887875 BFGS: 57 19:45:44 5780.289947 67.739282 BFGS: 58 19:45:44 5770.104243 67.590901 BFGS: 59 19:45:44 5759.937841 67.442666 BFGS: 60 19:45:44 5749.790311 67.295173 BFGS: 61 19:45:45 5739.660779 67.148353 BFGS: 62 19:45:45 5729.548559 67.001932 BFGS: 63 19:45:45 5719.452788 66.856482 BFGS: 64 19:45:45 5709.371585 66.711374 BFGS: 65 19:45:46 5699.304350 66.566338 BFGS: 66 19:45:46 5689.250548 66.421363 BFGS: 67 19:45:46 5679.209643 66.276438 BFGS: 68 19:45:47 5669.181098 66.131620 BFGS: 69 19:45:47 5659.164280 65.986868 BFGS: 70 19:45:48 5649.158587 65.842131 BFGS: 71 19:45:48 5639.163465 65.697404 BFGS: 72 19:45:48 5629.178383 65.552771 BFGS: 73 19:45:48 5619.202785 65.408543 BFGS: 74 19:45:49 5609.236288 65.264431 BFGS: 75 19:45:49 5599.278081 65.120659 BFGS: 76 19:45:49 5589.326401 64.976916 BFGS: 77 19:45:49 5579.380499 64.833887 BFGS: 78 19:45:50 5569.439024 64.691543 BFGS: 79 19:45:50 5559.501205 64.550946 BFGS: 80 19:45:50 5549.565230 64.410451 BFGS: 81 19:45:50 5539.631077 64.269840 BFGS: 82 19:45:51 5529.698337 64.129086 BFGS: 83 19:45:51 5519.766636 63.988558 BFGS: 84 19:45:51 5509.835641 63.848266 BFGS: 85 19:45:52 5499.905293 63.707789 BFGS: 86 19:45:52 5489.975316 63.567322 BFGS: 87 19:45:52 5480.047220 63.426628 BFGS: 88 19:45:53 5470.120924 63.285718 BFGS: 89 19:45:53 5460.196541 63.145133 BFGS: 90 19:45:53 5450.273716 63.004416 BFGS: 91 19:45:54 5440.351033 62.863721 BFGS: 92 19:45:54 5430.428852 62.722983 BFGS: 93 19:45:54 5420.508935 62.582526 BFGS: 94 19:45:55 5410.591023 62.448802 BFGS: 95 19:45:55 5400.674650 62.317192 BFGS: 96 19:45:55 5390.759634 62.185567 BFGS: 97 19:45:55 5380.844671 62.054010 BFGS: 98 19:45:55 5370.929912 61.922876 BFGS: 99 19:45:56 5361.014329 61.792267 BFGS: 100 19:45:56 5351.098449 61.661601 BFGS: 101 19:45:56 5341.184074 61.531585 BFGS: 102 19:45:56 5331.273006 61.401917 BFGS: 103 19:45:56 5321.365296 61.272234 BFGS: 104 19:45:56 5311.461701 61.142525 BFGS: 105 19:45:57 5301.563010 61.012778 BFGS: 106 19:45:57 5291.670358 60.882992 BFGS: 107 19:45:57 5281.784713 60.753753 BFGS: 108 19:45:57 5271.904244 60.624732 BFGS: 109 19:45:58 5262.029179 60.495653 BFGS: 110 19:45:58 5252.160732 60.366510 BFGS: 111 19:45:58 5242.300107 60.237318 BFGS: 112 19:45:59 5232.448509 60.108133 BFGS: 113 19:45:59 5222.607475 59.979351 BFGS: 114 19:45:59 5212.777743 59.851100 BFGS: 115 19:45:59 5202.960683 59.722906 BFGS: 116 19:46:00 5193.157342 59.594820 BFGS: 117 19:46:00 5183.368578 59.468279 BFGS: 118 19:46:00 5173.593667 59.341852 BFGS: 119 19:46:01 5163.833557 59.215656 BFGS: 120 19:46:01 5154.089850 59.090792 BFGS: 121 19:46:01 5144.361979 58.968760 BFGS: 122 19:46:01 5134.646952 58.848439 BFGS: 123 19:46:02 5124.944090 58.728950 BFGS: 124 19:46:02 5115.253580 58.610011 BFGS: 125 19:46:02 5105.576092 58.491809 BFGS: 126 19:46:02 5095.910775 58.375115 BFGS: 127 19:46:03 5086.256811 58.258783 BFGS: 128 19:46:03 5076.614697 58.143106 BFGS: 129 19:46:03 5066.982464 58.027975 BFGS: 130 19:46:03 5057.357507 57.913389 BFGS: 131 19:46:03 5047.735610 57.798719 BFGS: 132 19:46:04 5038.120125 57.683990 BFGS: 133 19:46:04 5028.517261 57.569354 BFGS: 134 19:46:04 5018.925768 57.454692 BFGS: 135 19:46:04 5009.346486 57.340321 BFGS: 136 19:46:04 4999.780524 57.226429 BFGS: 137 19:46:04 4990.228603 57.113398 BFGS: 138 19:46:05 4980.691823 57.001218 BFGS: 139 19:46:05 4971.171029 56.889092 BFGS: 140 19:46:05 4961.666151 56.777048 BFGS: 141 19:46:05 4952.174380 56.665573 BFGS: 142 19:46:05 4942.694539 56.554122 BFGS: 143 19:46:06 4933.227210 56.442889 BFGS: 144 19:46:06 4923.772976 56.331647 BFGS: 145 19:46:06 4914.332433 56.220330 BFGS: 146 19:46:06 4904.906174 56.108933 BFGS: 147 19:46:07 4895.494794 55.997455 BFGS: 148 19:46:07 4886.098890 55.885953 BFGS: 149 19:46:08 4876.718438 55.775305 BFGS: 150 19:46:08 4867.352437 55.664702 BFGS: 151 19:46:08 4858.001494 55.554074 BFGS: 152 19:46:08 4848.665751 55.443606 BFGS: 153 19:46:09 4839.345541 55.333692 BFGS: 154 19:46:09 4830.042052 55.224341 BFGS: 155 19:46:09 4820.756624 55.114919 BFGS: 156 19:46:10 4811.489322 55.005732 BFGS: 157 19:46:10 4802.240921 54.896983 BFGS: 158 19:46:10 4793.011852 54.789069 BFGS: 159 19:46:11 4783.802158 54.682303 BFGS: 160 19:46:11 4774.612173 54.575444 BFGS: 161 19:46:12 4765.441519 54.468859 BFGS: 162 19:46:12 4756.291099 54.362594 BFGS: 163 19:46:12 4747.156372 54.256292 BFGS: 164 19:46:12 4738.036037 54.149886 BFGS: 165 19:46:13 4728.930644 54.044594 BFGS: 166 19:46:13 4719.840609 53.939558 BFGS: 167 19:46:13 4710.767499 53.835288 BFGS: 168 19:46:13 4701.714446 53.731717 BFGS: 169 19:46:13 4692.683160 53.628667 BFGS: 170 19:46:13 4683.673912 53.525676 BFGS: 171 19:46:14 4674.688094 53.422640 BFGS: 172 19:46:14 4665.726149 53.319517 BFGS: 173 19:46:14 4656.789162 53.216302 BFGS: 174 19:46:14 4647.878244 53.113201 BFGS: 175 19:46:14 4638.990987 53.010051 BFGS: 176 19:46:14 4630.128447 52.907353 BFGS: 177 19:46:14 4621.292626 52.805252 BFGS: 178 19:46:14 4612.485325 52.703076 BFGS: 179 19:46:14 4603.708214 52.601191 BFGS: 180 19:46:14 4594.963215 52.500075 BFGS: 181 19:46:14 4586.250082 52.399120 BFGS: 182 19:46:15 4577.569241 52.298836 BFGS: 183 19:46:15 4568.921821 52.199859 BFGS: 184 19:46:16 4560.310172 52.100782 BFGS: 185 19:46:16 4551.735382 52.001700 BFGS: 186 19:46:16 4543.198269 51.902535 BFGS: 187 19:46:16 4534.700322 51.803295 BFGS: 188 19:46:17 4526.243038 51.703986 BFGS: 189 19:46:17 4517.827858 51.604634 BFGS: 190 19:46:17 4509.454868 51.505340 BFGS: 191 19:46:18 4501.123689 51.406322 BFGS: 192 19:46:18 4492.834514 51.307940 BFGS: 193 19:46:18 4484.589100 51.209872 BFGS: 194 19:46:19 4476.388907 51.112298 BFGS: 195 19:46:19 4468.233875 51.015010 BFGS: 196 19:46:19 4460.124305 50.918350 BFGS: 197 19:46:20 4452.061547 50.822489 BFGS: 198 19:46:20 4444.046927 50.727683 BFGS: 199 19:46:20 4436.078879 50.633059 BFGS: 200 19:46:21 4428.157422 50.539816 BFGS: 201 19:46:21 4420.283236 50.447406 BFGS: 202 19:46:22 4412.457402 50.354902 BFGS: 203 19:46:22 4404.680397 50.262293 BFGS: 204 19:46:22 4396.952613 50.169566 BFGS: 205 19:46:23 4389.274381 50.076713 BFGS: 206 19:46:23 4381.645972 49.983914 BFGS: 207 19:46:23 4374.067849 49.891374 BFGS: 208 19:46:24 4366.540125 49.798660 BFGS: 209 19:46:24 4359.062789 49.705769 BFGS: 210 19:46:24 4351.635737 49.612965 BFGS: 211 19:46:25 4344.257693 49.521234 BFGS: 212 19:46:25 4336.927455 49.430876 BFGS: 213 19:46:25 4329.644041 49.341938 BFGS: 214 19:46:26 4322.401853 49.253242 BFGS: 215 19:46:26 4315.200274 49.164450 BFGS: 216 19:46:27 4308.039007 49.075635 BFGS: 217 19:46:27 4300.917739 48.986806 BFGS: 218 19:46:27 4293.836361 48.898519 BFGS: 219 19:46:28 4286.794609 48.811514 BFGS: 220 19:46:28 4279.793977 48.724385 BFGS: 221 19:46:28 4272.834231 48.637048 BFGS: 222 19:46:29 4265.914306 48.549459 BFGS: 223 19:46:29 4259.033781 48.461621 BFGS: 224 19:46:29 4252.192226 48.373536 BFGS: 225 19:46:29 4245.389203 48.285258 BFGS: 226 19:46:29 4238.624307 48.197455 BFGS: 227 19:46:30 4231.898018 48.109422 BFGS: 228 19:46:30 4225.209826 48.021167 BFGS: 229 19:46:30 4218.559237 47.932701 BFGS: 230 19:46:30 4211.945778 47.844036 BFGS: 231 19:46:31 4205.368925 47.755277 BFGS: 232 19:46:31 4198.827774 47.666559 BFGS: 233 19:46:31 4192.322168 47.577994 BFGS: 234 19:46:31 4185.851974 47.490002 BFGS: 235 19:46:31 4179.416184 47.401910 BFGS: 236 19:46:31 4173.014446 47.313674 BFGS: 237 19:46:32 4166.646475 47.225426 BFGS: 238 19:46:32 4160.311789 47.137204 BFGS: 239 19:46:32 4154.009818 47.049049 BFGS: 240 19:46:33 4147.740224 46.961014 BFGS: 241 19:46:33 4141.501068 46.873178 BFGS: 242 19:46:33 4135.291304 46.785264 BFGS: 243 19:46:34 4129.110160 46.697273 BFGS: 244 19:46:34 4122.957182 46.609540 BFGS: 245 19:46:34 4116.832240 46.522166 BFGS: 246 19:46:35 4110.734607 46.435187 BFGS: 247 19:46:35 4104.660574 46.348652 BFGS: 248 19:46:35 4098.609060 46.262033 BFGS: 249 19:46:36 4092.579883 46.176272 BFGS: 250 19:46:36 4086.573584 46.091250 BFGS: 251 19:46:36 4080.590281 46.006555 BFGS: 252 19:46:36 4074.630106 45.921995 BFGS: 253 19:46:37 4068.693130 45.837387 BFGS: 254 19:46:37 4062.779232 45.752745 BFGS: 255 19:46:37 4056.888318 45.668081 BFGS: 256 19:46:38 4051.020327 45.583511 BFGS: 257 19:46:39 4045.175098 45.498944 BFGS: 258 19:46:39 4039.352555 45.414405 BFGS: 259 19:46:40 4033.552172 45.329925 BFGS: 260 19:46:40 4027.772809 45.245454 BFGS: 261 19:46:40 4022.014447 45.161004 BFGS: 262 19:46:40 4016.277041 45.076587 BFGS: 263 19:46:41 4010.560395 44.992360 BFGS: 264 19:46:41 4004.863552 44.908177 BFGS: 265 19:46:41 3999.186117 44.824086 BFGS: 266 19:46:41 3993.525634 44.740581 BFGS: 267 19:46:42 3987.881502 44.658178 BFGS: 268 19:46:42 3982.254286 44.576630 BFGS: 269 19:46:42 3976.644343 44.495192 BFGS: 270 19:46:42 3971.051241 44.413836 BFGS: 271 19:46:42 3965.474698 44.332529 BFGS: 272 19:46:43 3959.914322 44.251452 BFGS: 273 19:46:43 3954.369011 44.171822 BFGS: 274 19:46:43 3948.839030 44.093170 BFGS: 275 19:46:43 3943.324489 44.014764 BFGS: 276 19:46:43 3937.825251 43.936396 BFGS: 277 19:46:43 3932.341072 43.858063 BFGS: 278 19:46:43 3926.871693 43.779765 BFGS: 279 19:46:44 3921.416844 43.701593 BFGS: 280 19:46:44 3915.976264 43.624014 BFGS: 281 19:46:44 3910.550108 43.546471 BFGS: 282 19:46:44 3905.138033 43.468988 BFGS: 283 19:46:44 3899.739650 43.391524 BFGS: 284 19:46:44 3894.354609 43.314076 BFGS: 285 19:46:44 3888.982577 43.236722 BFGS: 286 19:46:45 3883.623100 43.159637 BFGS: 287 19:46:45 3878.275223 43.082753 BFGS: 288 19:46:45 3872.938741 43.006014 BFGS: 289 19:46:45 3867.613225 42.929534 BFGS: 290 19:46:45 3862.298098 42.853287 BFGS: 291 19:46:46 3856.993204 42.777481 BFGS: 292 19:46:46 3851.698871 42.701710 BFGS: 293 19:46:46 3846.414804 42.626088 BFGS: 294 19:46:47 3841.140770 42.550853 BFGS: 295 19:46:47 3835.876810 42.475610 BFGS: 296 19:46:48 3830.622627 42.400352 BFGS: 297 19:46:48 3825.377944 42.325073 BFGS: 298 19:46:48 3820.142451 42.249854 BFGS: 299 19:46:49 3814.915507 42.174876 BFGS: 300 19:46:49 3809.695448 42.100619 BFGS: 301 19:46:49 3804.480465 42.026282 BFGS: 302 19:46:49 3799.270551 41.951871 BFGS: 303 19:46:50 3794.065475 41.877390 BFGS: 304 19:46:50 3788.864773 41.802863 BFGS: 305 19:46:50 3783.668064 41.728236 BFGS: 306 19:46:50 3778.475300 41.653504 BFGS: 307 19:46:50 3773.286431 41.578662 BFGS: 308 19:46:50 3768.101324 41.504496 BFGS: 309 19:46:51 3762.920157 41.430463 BFGS: 310 19:46:51 3757.742946 41.356298 BFGS: 311 19:46:51 3752.569567 41.282044 BFGS: 312 19:46:51 3747.399504 41.207899 BFGS: 313 19:46:52 3742.232478 41.133871 BFGS: 314 19:46:52 3737.068649 41.059687 BFGS: 315 19:46:52 3731.908018 40.985343 BFGS: 316 19:46:52 3726.750591 40.910837 BFGS: 317 19:46:53 3721.596373 40.836166 BFGS: 318 19:46:53 3716.445395 40.761374 BFGS: 319 19:46:53 3711.297623 40.686535 BFGS: 320 19:46:54 3706.152636 40.616652 BFGS: 321 19:46:54 3701.010283 40.548659 BFGS: 322 19:46:54 3695.870098 40.480653 BFGS: 323 19:46:55 3690.731690 40.412956 BFGS: 324 19:46:55 3685.594356 40.345674 BFGS: 325 19:46:55 3680.457387 40.278173 BFGS: 326 19:46:55 3675.320570 40.211284 BFGS: 327 19:46:55 3670.182019 40.144109 BFGS: 328 19:46:55 3665.040990 40.076682 BFGS: 329 19:46:56 3659.897816 40.009499 BFGS: 330 19:46:56 3654.752936 39.943155 BFGS: 331 19:46:56 3649.606052 39.877462 BFGS: 332 19:46:56 3644.456618 39.811846 BFGS: 333 19:46:56 3639.305090 39.745911 BFGS: 334 19:46:57 3634.151320 39.679680 BFGS: 335 19:46:57 3628.995155 39.613569 BFGS: 336 19:46:57 3623.836814 39.547196 BFGS: 337 19:46:57 3618.676421 39.481525 BFGS: 338 19:46:58 3613.512678 39.416098 BFGS: 339 19:46:58 3608.345246 39.350290 BFGS: 340 19:46:58 3603.174491 39.284126 BFGS: 341 19:46:58 3598.000733 39.217754 BFGS: 342 19:46:59 3592.824186 39.151043 BFGS: 343 19:46:59 3587.645410 39.083942 BFGS: 344 19:46:59 3582.464758 39.016485 BFGS: 345 19:46:59 3577.282869 38.948680 BFGS: 346 19:47:00 3572.100578 38.880489 BFGS: 347 19:47:00 3566.918312 38.811914 BFGS: 348 19:47:00 3561.736547 38.743210 BFGS: 349 19:47:00 3556.554856 38.674370 BFGS: 350 19:47:01 3551.373613 38.605182 BFGS: 351 19:47:01 3546.193153 38.536906 BFGS: 352 19:47:01 3541.012511 38.470493 BFGS: 353 19:47:01 3535.831489 38.403967 BFGS: 354 19:47:02 3530.650803 38.337042 BFGS: 355 19:47:02 3525.470859 38.269730 BFGS: 356 19:47:02 3520.292271 38.202124 BFGS: 357 19:47:02 3515.115867 38.134632 BFGS: 358 19:47:02 3509.942481 38.067122 BFGS: 359 19:47:03 3504.773454 37.999250 BFGS: 360 19:47:03 3499.609402 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750 19:48:15 1990.830981 19.486272 BFGS: 751 19:48:15 1987.989979 19.453428 BFGS: 752 19:48:15 1985.155581 19.421363 BFGS: 753 19:48:15 1982.327398 19.389454 BFGS: 754 19:48:15 1979.505323 19.357368 BFGS: 755 19:48:15 1976.689536 19.325104 BFGS: 756 19:48:15 1973.880238 19.292664 BFGS: 757 19:48:15 1971.077619 19.260050 BFGS: 758 19:48:15 1968.281863 19.227265 BFGS: 759 19:48:15 1965.493092 19.194648 BFGS: 760 19:48:15 1962.711018 19.162108 BFGS: 761 19:48:16 1959.935609 19.129455 BFGS: 762 19:48:16 1957.167120 19.097005 BFGS: 763 19:48:16 1954.405459 19.064835 BFGS: 764 19:48:16 1951.650617 19.032501 BFGS: 765 19:48:16 1948.902687 19.000023 BFGS: 766 19:48:16 1946.161898 18.967419 BFGS: 767 19:48:16 1943.428671 18.934658 BFGS: 768 19:48:16 1940.703067 18.901744 BFGS: 769 19:48:16 1937.985218 18.868974 BFGS: 770 19:48:16 1935.275074 18.836194 BFGS: 771 19:48:16 1932.572579 18.803773 BFGS: 772 19:48:16 1929.877663 18.772024 BFGS: 773 19:48:16 1927.190622 18.740703 BFGS: 774 19:48:16 1924.511312 18.709852 BFGS: 775 19:48:16 1921.839829 18.678950 BFGS: 776 19:48:17 1919.176261 18.647898 BFGS: 777 19:48:17 1916.520642 18.616700 BFGS: 778 19:48:17 1913.873006 18.585361 BFGS: 779 19:48:17 1911.233383 18.553882 BFGS: 780 19:48:17 1908.601800 18.522269 BFGS: 781 19:48:17 1905.978281 18.490523 BFGS: 782 19:48:17 1903.362845 18.461159 BFGS: 783 19:48:17 1900.755519 18.434454 BFGS: 784 19:48:18 1898.156271 18.407917 BFGS: 785 19:48:18 1895.564449 18.381304 BFGS: 786 19:48:18 1892.979517 18.354625 BFGS: 787 19:48:18 1890.401730 18.327822 BFGS: 788 19:48:18 1887.831111 18.301021 BFGS: 789 19:48:18 1885.267934 18.274085 BFGS: 790 19:48:19 1882.712197 18.247013 BFGS: 791 19:48:19 1880.163896 18.219807 BFGS: 792 19:48:19 1877.623019 18.192465 BFGS: 793 19:48:19 1875.089509 18.165238 BFGS: 794 19:48:20 1872.562774 18.138332 BFGS: 795 19:48:20 1870.042452 18.111279 BFGS: 796 19:48:20 1867.528499 18.084107 BFGS: 797 19:48:20 1865.021179 18.056795 BFGS: 798 19:48:20 1862.520500 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1312.431864 11.982942 BFGS: 1089 19:49:10 1311.018339 11.964598 BFGS: 1090 19:49:10 1309.610526 11.946149 BFGS: 1091 19:49:10 1308.208722 11.928171 BFGS: 1092 19:49:10 1306.813115 11.910072 BFGS: 1093 19:49:10 1305.423836 11.891855 BFGS: 1094 19:49:10 1304.041010 11.873522 BFGS: 1095 19:49:10 1302.664750 11.855076 BFGS: 1096 19:49:10 1301.295163 11.836518 BFGS: 1097 19:49:10 1299.931930 11.818364 BFGS: 1098 19:49:10 1298.574057 11.800282 BFGS: 1099 19:49:10 1297.221595 11.782086 BFGS: 1100 19:49:10 1295.874647 11.763776 BFGS: 1101 19:49:10 1294.533311 11.745356 BFGS: 1102 19:49:10 1293.197682 11.726871 BFGS: 1103 19:49:11 1291.867997 11.708698 BFGS: 1104 19:49:11 1290.543967 11.691156 BFGS: 1105 19:49:11 1289.225201 11.673708 BFGS: 1106 19:49:11 1287.911674 11.656195 BFGS: 1107 19:49:11 1286.603427 11.638610 BFGS: 1108 19:49:11 1285.300402 11.620935 BFGS: 1109 19:49:11 1284.002608 11.603164 BFGS: 1110 19:49:11 1282.710114 11.585297 BFGS: 1111 19:49:11 1281.422787 11.568587 BFGS: 1112 19:49:11 1280.140010 11.553569 BFGS: 1113 19:49:12 1278.862479 11.538934 BFGS: 1114 19:49:13 1277.589949 11.524197 BFGS: 1115 19:49:13 1276.322384 11.509352 BFGS: 1116 19:49:14 1275.059587 11.494477 BFGS: 1117 19:49:14 1273.801389 11.479718 BFGS: 1118 19:49:15 1272.547818 11.464840 BFGS: 1119 19:49:15 1271.298853 11.449846 BFGS: 1120 19:49:15 1270.054473 11.434749 BFGS: 1121 19:49:16 1268.814606 11.419709 BFGS: 1122 19:49:16 1267.578806 11.405655 BFGS: 1123 19:49:16 1266.347139 11.391995 BFGS: 1124 19:49:16 1265.120032 11.378631 BFGS: 1125 19:49:17 1263.897472 11.365152 BFGS: 1126 19:49:17 1262.679406 11.351559 BFGS: 1127 19:49:17 1261.465783 11.337851 BFGS: 1128 19:49:17 1260.256549 11.324028 BFGS: 1129 19:49:18 1259.051653 11.310091 BFGS: 1130 19:49:18 1257.850607 11.296187 BFGS: 1131 19:49:18 1256.652825 11.282204 BFGS: 1132 19:49:18 1255.458270 11.268164 BFGS: 1133 19:49:19 1254.266861 11.254275 BFGS: 1134 19:49:19 1253.078590 11.240304 BFGS: 1135 19:49:19 1251.893403 11.226302 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10.922490 BFGS: 1160 19:49:24 1223.346214 10.910387 BFGS: 1161 19:49:24 1222.259422 10.898550 BFGS: 1162 19:49:25 1221.176813 10.886588 BFGS: 1163 19:49:25 1220.098257 10.874504 BFGS: 1164 19:49:25 1219.023621 10.862302 BFGS: 1165 19:49:25 1217.952768 10.849986 BFGS: 1166 19:49:26 1216.885601 10.837560 BFGS: 1167 19:49:26 1215.822002 10.825024 BFGS: 1168 19:49:26 1214.761823 10.812382 BFGS: 1169 19:49:26 1213.704910 10.799638 BFGS: 1170 19:49:26 1212.651079 10.786796 BFGS: 1171 19:49:26 1211.600263 10.773857 BFGS: 1172 19:49:26 1210.552329 10.760824 BFGS: 1173 19:49:27 1209.507095 10.747700 BFGS: 1174 19:49:27 1208.464341 10.734720 BFGS: 1175 19:49:27 1207.423774 10.721823 BFGS: 1176 19:49:27 1206.385216 10.708849 BFGS: 1177 19:49:27 1205.348473 10.695797 BFGS: 1178 19:49:27 1204.313347 10.682668 BFGS: 1179 19:49:28 1203.279565 10.669760 BFGS: 1180 19:49:28 1202.246787 10.657014 BFGS: 1181 19:49:28 1201.214718 10.644212 BFGS: 1182 19:49:28 1200.183176 10.631647 BFGS: 1183 19:49:28 1199.152021 10.619357 BFGS: 1184 19:49:29 1198.121040 10.606988 BFGS: 1185 19:49:29 1197.090002 10.594577 BFGS: 1186 19:49:29 1196.058779 10.582099 BFGS: 1187 19:49:29 1195.027271 10.569555 BFGS: 1188 19:49:30 1193.995408 10.556959 BFGS: 1189 19:49:30 1192.963083 10.544269 BFGS: 1190 19:49:30 1191.930139 10.531687 BFGS: 1191 19:49:31 1190.896417 10.519029 BFGS: 1192 19:49:31 1189.861806 10.506563 BFGS: 1193 19:49:31 1188.826139 10.494172 BFGS: 1194 19:49:31 1187.789250 10.481674 BFGS: 1195 19:49:32 1186.751054 10.469067 BFGS: 1196 19:49:32 1185.711484 10.456348 BFGS: 1197 19:49:32 1184.670482 10.443514 BFGS: 1198 19:49:33 1183.628012 10.430563 BFGS: 1199 19:49:33 1182.584051 10.417492 BFGS: 1200 19:49:33 1181.538593 10.404296 BFGS: 1201 19:49:33 1180.491649 10.390977 BFGS: 1202 19:49:33 1179.443122 10.377560 BFGS: 1203 19:49:33 1178.393150 10.364233 BFGS: 1204 19:49:33 1177.341898 10.351490 BFGS: 1205 19:49:33 1176.289490 10.338787 BFGS: 1206 19:49:33 1175.235990 10.325936 BFGS: 1207 19:49:34 1174.181514 10.313018 BFGS: 1208 19:49:34 1173.126121 10.299989 BFGS: 1209 19:49:34 1172.069846 10.286801 BFGS: 1210 19:49:34 1171.012759 10.273624 BFGS: 1211 19:49:34 1169.954727 10.261426 BFGS: 1212 19:49:34 1168.895262 10.250414 BFGS: 1213 19:49:34 1167.832610 10.240005 BFGS: 1214 19:49:35 1166.765922 10.229709 BFGS: 1215 19:49:35 1165.695795 10.220626 BFGS: 1216 19:49:35 1164.623473 10.211789 BFGS: 1217 19:49:35 1163.548940 10.202893 BFGS: 1218 19:49:36 1162.471745 10.193751 BFGS: 1219 19:49:36 1161.391179 10.184353 BFGS: 1220 19:49:36 1160.306353 10.174688 BFGS: 1221 19:49:36 1159.216202 10.164743 BFGS: 1222 19:49:37 1158.119400 10.154730 BFGS: 1223 19:49:37 1157.014289 10.144549 BFGS: 1224 19:49:37 1155.899587 10.134079 BFGS: 1225 19:49:37 1154.774076 10.123321 BFGS: 1226 19:49:37 1153.636532 10.112274 BFGS: 1227 19:49:38 1152.485740 10.100940 BFGS: 1228 19:49:38 1151.320509 10.089329 BFGS: 1229 19:49:38 1150.139902 10.077700 BFGS: 1230 19:49:38 1148.943188 10.065785 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9.040132 BFGS: 1304 19:49:50 1018.734176 9.023444 BFGS: 1305 19:49:50 1017.187859 9.006860 BFGS: 1306 19:49:50 1015.670343 8.990386 BFGS: 1307 19:49:50 1014.181058 8.974024 BFGS: 1308 19:49:50 1012.719120 8.958229 BFGS: 1309 19:49:51 1011.283465 8.942940 BFGS: 1310 19:49:51 1009.872894 8.927717 BFGS: 1311 19:49:51 1008.486476 8.912557 BFGS: 1312 19:49:51 1007.123361 8.897459 BFGS: 1313 19:49:51 1005.782777 8.882419 BFGS: 1314 19:49:51 1004.464022 8.867436 BFGS: 1315 19:49:52 1003.166481 8.852728 BFGS: 1316 19:49:52 1001.890230 8.838799 BFGS: 1317 19:49:52 1000.635624 8.825032 BFGS: 1318 19:49:53 999.402146 8.811303 BFGS: 1319 19:49:53 998.189250 8.797608 BFGS: 1320 19:49:53 996.996425 8.783944 BFGS: 1321 19:49:53 995.823186 8.770306 BFGS: 1322 19:49:53 994.669072 8.756690 BFGS: 1323 19:49:54 993.533637 8.743091 BFGS: 1324 19:49:54 992.416276 8.729516 BFGS: 1325 19:49:54 991.316091 8.715964 BFGS: 1326 19:49:54 990.232687 8.702430 BFGS: 1327 19:49:54 989.165722 8.688907 BFGS: 1328 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5.244766 0.401618 BFGS: 5475 19:57:41 5.229104 0.400916 BFGS: 5476 19:57:41 5.213608 0.400205 BFGS: 5477 19:57:41 5.198279 0.399484 BFGS: 5478 19:57:41 5.183118 0.398753 BFGS: 5479 19:57:42 5.168125 0.398012 BFGS: 5480 19:57:42 5.153300 0.397261 BFGS: 5481 19:57:42 5.138643 0.396498 BFGS: 5482 19:57:42 5.124154 0.395723 BFGS: 5483 19:57:42 5.109835 0.394937 BFGS: 5484 19:57:42 5.095684 0.394139 BFGS: 5485 19:57:42 5.081703 0.393328 BFGS: 5486 19:57:42 5.067892 0.392504 BFGS: 5487 19:57:42 5.054250 0.391667 BFGS: 5488 19:57:42 5.040779 0.390816 BFGS: 5489 19:57:42 5.027478 0.389951 BFGS: 5490 19:57:42 5.014348 0.389072 BFGS: 5491 19:57:42 5.001389 0.388178 BFGS: 5492 19:57:42 4.988601 0.387268 BFGS: 5493 19:57:42 4.975983 0.386344 BFGS: 5494 19:57:42 4.963537 0.385403 BFGS: 5495 19:57:42 4.951263 0.384445 BFGS: 5496 19:57:42 4.939159 0.383471 BFGS: 5497 19:57:42 4.927228 0.382480 BFGS: 5498 19:57:42 4.915467 0.381471 BFGS: 5499 19:57:42 4.903878 0.380444 BFGS: 5500 19:57:42 4.892459 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19:57:51 3.185332 0.454191 BFGS: 5659 19:57:51 3.169946 0.453937 BFGS: 5660 19:57:51 3.154560 0.453673 BFGS: 5661 19:57:51 3.139173 0.453399 BFGS: 5662 19:57:51 3.123785 0.453115 BFGS: 5663 19:57:51 3.108395 0.452818 BFGS: 5664 19:57:51 3.093001 0.452510 BFGS: 5665 19:57:51 3.077604 0.452188 BFGS: 5666 19:57:51 3.062202 0.451854 BFGS: 5667 19:57:51 3.046794 0.451505 BFGS: 5668 19:57:51 3.031381 0.451142 BFGS: 5669 19:57:52 3.015961 0.450763 BFGS: 5670 19:57:52 3.000534 0.450369 BFGS: 5671 19:57:52 2.985099 0.449958 BFGS: 5672 19:57:52 2.969656 0.449530 BFGS: 5673 19:57:52 2.954204 0.449084 BFGS: 5674 19:57:52 2.938742 0.448620 BFGS: 5675 19:57:52 2.923271 0.448138 BFGS: 5676 19:57:52 2.907789 0.447635 BFGS: 5677 19:57:52 2.892295 0.447113 BFGS: 5678 19:57:52 2.876790 0.446570 BFGS: 5679 19:57:52 2.861273 0.446006 BFGS: 5680 19:57:52 2.845743 0.445420 BFGS: 5681 19:57:52 2.830200 0.444811 BFGS: 5682 19:57:52 2.814643 0.444179 BFGS: 5683 19:57:52 2.799072 0.443523 BFGS: 5684 19:57:52 2.783486 0.442843 BFGS: 5685 19:57:52 2.767885 0.442138 BFGS: 5686 19:57:52 2.752268 0.441407 BFGS: 5687 19:57:53 2.736634 0.440650 BFGS: 5688 19:57:53 2.720984 0.439865 BFGS: 5689 19:57:53 2.705316 0.439053 BFGS: 5690 19:57:53 2.689624 0.438212 BFGS: 5691 19:57:54 2.673915 0.437310 BFGS: 5692 19:57:54 2.658215 0.436336 BFGS: 5693 19:57:54 2.642530 0.435306 BFGS: 5694 19:57:54 2.626863 0.434232 BFGS: 5695 19:57:54 2.611198 0.433120 BFGS: 5696 19:57:54 2.595587 0.431995 BFGS: 5697 19:57:54 2.580027 0.430857 BFGS: 5698 19:57:54 2.564666 0.429694 BFGS: 5699 19:57:55 2.549031 0.428243 BFGS: 5700 19:57:55 2.533144 0.426568 BFGS: 5701 19:57:55 2.517015 0.424703 BFGS: 5702 19:57:55 2.500649 0.422666 BFGS: 5703 19:57:55 2.484046 0.420470 BFGS: 5704 19:57:56 2.467203 0.418120 BFGS: 5705 19:57:56 2.450119 0.415621 BFGS: 5706 19:57:56 2.432788 0.412977 BFGS: 5707 19:57:57 2.415365 0.408321 BFGS: 5708 19:57:57 2.397562 0.402767 BFGS: 5709 19:57:57 2.378971 0.397098 BFGS: 5710 19:57:57 2.359559 0.391102 BFGS: 5711 19:57:57 2.339309 0.384699 BFGS: 5712 19:57:57 2.318205 0.377867 BFGS: 5713 19:57:58 2.296223 0.370602 BFGS: 5714 19:57:58 2.273330 0.362908 BFGS: 5715 19:57:58 2.249486 0.354788 BFGS: 5716 19:57:58 2.224640 0.346243 BFGS: 5717 19:57:58 2.198736 0.337271 BFGS: 5718 19:57:58 2.171708 0.327864 BFGS: 5719 19:57:59 2.143483 0.322358 BFGS: 5720 19:57:59 2.114079 0.322538 BFGS: 5721 19:57:59 2.083431 0.326292 BFGS: 5722 19:57:59 2.051699 0.330197 BFGS: 5723 19:57:59 2.018710 0.334030 BFGS: 5724 19:57:59 1.984330 0.337729 BFGS: 5725 19:57:59 1.948405 0.341219 BFGS: 5726 19:57:59 1.910747 0.344405 BFGS: 5727 19:57:59 1.871116 0.347165 BFGS: 5728 19:57:59 1.829203 0.349332 BFGS: 5729 19:57:59 1.784591 0.350670 BFGS: 5730 19:57:59 1.736664 0.350825 BFGS: 5731 19:57:59 1.685746 0.344688 BFGS: 5732 19:57:59 1.630906 0.334026 BFGS: 5733 19:57:59 1.569702 0.317071 BFGS: 5734 19:57:59 1.497344 0.284531 BFGS: 5735 19:57:59 1.443887 0.251314 BFGS: 5736 19:57:59 1.380206 0.231240 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19:58:00 0.950221 0.161998 BFGS: 5764 19:58:01 0.943651 0.161853 BFGS: 5765 19:58:01 0.937193 0.161695 BFGS: 5766 19:58:01 0.930844 0.161524 BFGS: 5767 19:58:01 0.924599 0.161340 BFGS: 5768 19:58:01 0.918456 0.161145 BFGS: 5769 19:58:02 0.912410 0.160939 BFGS: 5770 19:58:02 0.906460 0.160724 BFGS: 5771 19:58:02 0.900603 0.160499 BFGS: 5772 19:58:02 0.894835 0.160265 BFGS: 5773 19:58:02 0.889154 0.160023 BFGS: 5774 19:58:03 0.883559 0.160023 BFGS: 5775 19:58:03 0.878047 0.160853 BFGS: 5776 19:58:03 0.872616 0.161651 BFGS: 5777 19:58:03 0.867265 0.162416 BFGS: 5778 19:58:03 0.862018 0.163248 BFGS: 5779 19:58:03 0.856883 0.164398 BFGS: 5780 19:58:04 0.851846 0.165653 BFGS: 5781 19:58:04 0.846902 0.166932 BFGS: 5782 19:58:04 0.842048 0.168202 BFGS: 5783 19:58:04 0.837284 0.169448 BFGS: 5784 19:58:04 0.832606 0.170663 BFGS: 5785 19:58:04 0.828010 0.171842 BFGS: 5786 19:58:05 0.823505 0.173049 BFGS: 5787 19:58:05 0.819090 0.174266 BFGS: 5788 19:58:05 0.814758 0.175472 BFGS: 5789 19:58:05 0.810503 0.176654 BFGS: 5790 19:58:05 0.806318 0.177819 BFGS: 5791 19:58:06 0.802198 0.178957 BFGS: 5792 19:58:06 0.798142 0.180055 BFGS: 5793 19:58:06 0.794147 0.181105 BFGS: 5794 19:58:06 0.790210 0.182105 BFGS: 5795 19:58:07 0.786330 0.183055 BFGS: 5796 19:58:07 0.782505 0.183954 BFGS: 5797 19:58:07 0.778734 0.184802 BFGS: 5798 19:58:07 0.775016 0.185599 BFGS: 5799 19:58:08 0.771349 0.186347 BFGS: 5800 19:58:08 0.767732 0.187044 BFGS: 5801 19:58:08 0.764164 0.187692 BFGS: 5802 19:58:08 0.760644 0.188292 BFGS: 5803 19:58:08 0.757172 0.188842 BFGS: 5804 19:58:08 0.753747 0.189344 BFGS: 5805 19:58:08 0.750368 0.189799 BFGS: 5806 19:58:08 0.747034 0.190206 BFGS: 5807 19:58:08 0.743744 0.190566 BFGS: 5808 19:58:08 0.740499 0.190880 BFGS: 5809 19:58:09 0.737297 0.191160 BFGS: 5810 19:58:09 0.734139 0.191413 BFGS: 5811 19:58:09 0.731022 0.191625 BFGS: 5812 19:58:09 0.727948 0.191791 BFGS: 5813 19:58:09 0.724914 0.191915 BFGS: 5814 19:58:09 0.721922 0.192006 BFGS: 5815 19:58:09 0.718971 0.192063 BFGS: 5816 19:58:09 0.716061 0.192085 BFGS: 5817 19:58:09 0.713191 0.192072 BFGS: 5818 19:58:10 0.710361 0.192023 BFGS: 5819 19:58:10 0.707572 0.191938 BFGS: 5820 19:58:10 0.704821 0.191816 BFGS: 5821 19:58:10 0.702109 0.191659 BFGS: 5822 19:58:10 0.699435 0.191502 BFGS: 5823 19:58:10 0.696798 0.191346 BFGS: 5824 19:58:10 0.694196 0.191173 BFGS: 5825 19:58:10 0.691629 0.190975 BFGS: 5826 19:58:11 0.689095 0.190749 BFGS: 5827 19:58:11 0.686595 0.190494 BFGS: 5828 19:58:11 0.684128 0.190209 BFGS: 5829 19:58:11 0.681694 0.189894 BFGS: 5830 19:58:11 0.679292 0.189549 BFGS: 5831 19:58:11 0.676922 0.189175 BFGS: 5832 19:58:12 0.674583 0.188771 BFGS: 5833 19:58:12 0.672284 0.188338 BFGS: 5834 19:58:12 0.670023 0.187436 BFGS: 5835 19:58:12 0.667801 0.186343 BFGS: 5836 19:58:12 0.665622 0.185208 BFGS: 5837 19:58:12 0.663485 0.184051 BFGS: 5838 19:58:12 0.661389 0.182871 BFGS: 5839 19:58:12 0.659336 0.181670 BFGS: 5840 19:58:13 0.657323 0.180447 BFGS: 5841 19:58:13 0.655351 0.179202 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19:58:16 0.609267 0.147128 BFGS: 5869 19:58:16 0.607319 0.146067 BFGS: 5870 19:58:16 0.605333 0.144975 BFGS: 5871 19:58:17 0.603309 0.143863 BFGS: 5872 19:58:17 0.601245 0.142712 BFGS: 5873 19:58:17 0.599141 0.141517 BFGS: 5874 19:58:17 0.596996 0.140272 BFGS: 5875 19:58:17 0.594810 0.138972 BFGS: 5876 19:58:17 0.592581 0.137610 BFGS: 5877 19:58:17 0.590312 0.136180 BFGS: 5878 19:58:17 0.588002 0.134674 BFGS: 5879 19:58:18 0.585648 0.133085 BFGS: 5880 19:58:18 0.583287 0.131409 BFGS: 5881 19:58:18 0.580921 0.129686 BFGS: 5882 19:58:18 0.578565 0.127909 BFGS: 5883 19:58:18 0.576235 0.126313 BFGS: 5884 19:58:18 0.573922 0.124839 BFGS: 5885 19:58:18 0.571617 0.123175 BFGS: 5886 19:58:18 0.569324 0.121328 BFGS: 5887 19:58:19 0.567048 0.119278 BFGS: 5888 19:58:19 0.564792 0.117000 BFGS: 5889 19:58:19 0.562560 0.114462 BFGS: 5890 19:58:19 0.560340 0.111616 BFGS: 5891 19:58:19 0.558168 0.108685 BFGS: 5892 19:58:19 0.555989 0.105365 BFGS: 5893 19:58:19 0.553884 0.102490 BFGS: 5894 19:58:19 0.551842 0.099460 BFGS: 5895 19:58:19 0.549859 0.096228 BFGS: 5896 19:58:19 0.547932 0.092800 BFGS: 5897 19:58:20 0.546056 0.089955 BFGS: 5898 19:58:20 0.544226 0.088812 BFGS: 5899 19:58:20 0.542432 0.087609 BFGS: 5900 19:58:20 0.540668 0.086367 BFGS: 5901 19:58:20 0.538924 0.085107 BFGS: 5902 19:58:20 0.537195 0.083853 BFGS: 5903 19:58:21 0.535471 0.082628 BFGS: 5904 19:58:21 0.533759 0.081453 BFGS: 5905 19:58:21 0.532095 0.080796 BFGS: 5906 19:58:21 0.528641 0.082914 BFGS: 5907 19:58:21 0.522772 0.080148 BFGS: 5908 19:58:21 0.515953 0.073457 BFGS: 5909 19:58:21 0.512129 0.067341 BFGS: 5910 19:58:21 0.509472 0.066050 BFGS: 5911 19:58:21 0.505021 0.067263 BFGS: 5912 19:58:21 0.502667 0.069462 BFGS: 5913 19:58:21 0.500750 0.071659 BFGS: 5914 19:58:21 0.499024 0.073459 BFGS: 5915 19:58:21 0.497402 0.074882 BFGS: 5916 19:58:21 0.495859 0.076018 BFGS: 5917 19:58:21 0.494346 0.077415 BFGS: 5918 19:58:21 0.492866 0.078730 BFGS: 5919 19:58:21 0.491443 0.079899 BFGS: 5920 19:58:22 0.490173 0.081622 BFGS: 5921 19:58:22 0.488970 0.083596 BFGS: 5922 19:58:22 0.487813 0.085562 BFGS: 5923 19:58:22 0.486691 0.087446 BFGS: 5924 19:58:22 0.485597 0.089231 BFGS: 5925 19:58:22 0.484524 0.090918 BFGS: 5926 19:58:22 0.483467 0.092512 BFGS: 5927 19:58:22 0.482422 0.094018 BFGS: 5928 19:58:23 0.481388 0.095444 BFGS: 5929 19:58:23 0.480361 0.096795 BFGS: 5930 19:58:23 0.479341 0.098077 BFGS: 5931 19:58:23 0.478325 0.099296 BFGS: 5932 19:58:24 0.477314 0.100455 BFGS: 5933 19:58:24 0.476306 0.101560 BFGS: 5934 19:58:24 0.475300 0.102614 BFGS: 5935 19:58:24 0.474298 0.103621 BFGS: 5936 19:58:24 0.473297 0.104584 BFGS: 5937 19:58:24 0.472298 0.105506 BFGS: 5938 19:58:25 0.471300 0.106389 BFGS: 5939 19:58:25 0.470294 0.107351 BFGS: 5940 19:58:25 0.469285 0.108364 BFGS: 5941 19:58:25 0.468273 0.109392 BFGS: 5942 19:58:25 0.467259 0.110418 BFGS: 5943 19:58:25 0.466243 0.111435 BFGS: 5944 19:58:25 0.465224 0.112440 BFGS: 5945 19:58:25 0.464203 0.113429 BFGS: 5946 19:58:26 0.463179 0.114404 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19:58:28 0.436050 0.125986 BFGS: 5974 19:58:28 0.435070 0.125862 BFGS: 5975 19:58:28 0.434084 0.125698 BFGS: 5976 19:58:29 0.433097 0.125485 BFGS: 5977 19:58:29 0.432115 0.125307 BFGS: 5978 19:58:29 0.431138 0.125116 BFGS: 5979 19:58:29 0.430169 0.124879 BFGS: 5980 19:58:29 0.429206 0.124591 BFGS: 5981 19:58:29 0.428252 0.124257 BFGS: 5982 19:58:29 0.427306 0.123878 BFGS: 5983 19:58:29 0.426372 0.123453 BFGS: 5984 19:58:29 0.425450 0.122981 BFGS: 5985 19:58:29 0.424542 0.122457 BFGS: 5986 19:58:29 0.423649 0.121877 BFGS: 5987 19:58:29 0.422768 0.121241 BFGS: 5988 19:58:29 0.421891 0.120549 BFGS: 5989 19:58:29 0.421005 0.119813 BFGS: 5990 19:58:29 0.420084 0.119049 BFGS: 5991 19:58:29 0.419104 0.118277 BFGS: 5992 19:58:30 0.418039 0.117521 BFGS: 5993 19:58:30 0.416868 0.116805 BFGS: 5994 19:58:30 0.415569 0.116168 BFGS: 5995 19:58:30 0.414126 0.115657 BFGS: 5996 19:58:30 0.412536 0.115332 BFGS: 5997 19:58:30 0.410819 0.115260 BFGS: 5998 19:58:30 0.409023 0.115505 BFGS: 5999 19:58:31 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0.179892 BFGS: 6026 19:58:34 0.362469 0.180723 BFGS: 6027 19:58:34 0.360808 0.181523 BFGS: 6028 19:58:34 0.359159 0.182193 BFGS: 6029 19:58:34 0.357334 0.181984 BFGS: 6030 19:58:34 0.355288 0.181251 BFGS: 6031 19:58:34 0.352986 0.180125 BFGS: 6032 19:58:34 0.350406 0.178702 BFGS: 6033 19:58:34 0.347574 0.177088 BFGS: 6034 19:58:34 0.344490 0.175358 BFGS: 6035 19:58:34 0.341175 0.173581 BFGS: 6036 19:58:34 0.337669 0.171816 BFGS: 6037 19:58:34 0.334034 0.170113 BFGS: 6038 19:58:34 0.330417 0.168198 BFGS: 6039 19:58:35 0.326664 0.164674 BFGS: 6040 19:58:35 0.322914 0.160260 BFGS: 6041 19:58:35 0.315268 0.151035 BFGS: 6042 19:58:35 0.307387 0.142042 BFGS: 6043 19:58:35 0.299253 0.135363 BFGS: 6044 19:58:35 0.293792 0.129110 BFGS: 6045 19:58:35 0.290448 0.124051 BFGS: 6046 19:58:35 0.287521 0.119063 BFGS: 6047 19:58:35 0.284739 0.114332 BFGS: 6048 19:58:35 0.282004 0.109976 BFGS: 6049 19:58:36 0.279258 0.106078 BFGS: 6050 19:58:36 0.276471 0.102699 BFGS: 6051 19:58:36 0.273626 0.099895 BFGS: 6052 19:58:36 0.270719 0.097720 BFGS: 6053 19:58:36 0.267764 0.096230 BFGS: 6054 19:58:36 0.264786 0.095468 BFGS: 6055 19:58:36 0.261767 0.095098 BFGS: 6056 19:58:36 0.258688 0.094826 BFGS: 6057 19:58:36 0.255595 0.094745 BFGS: 6058 19:58:36 0.252606 0.094870 BFGS: 6059 19:58:36 0.249805 0.095155 BFGS: 6060 19:58:36 0.247197 0.095523 BFGS: 6061 19:58:36 0.244733 0.095902 BFGS: 6062 19:58:36 0.242339 0.096245 BFGS: 6063 19:58:36 0.239933 0.096522 BFGS: 6064 19:58:36 0.237244 0.096571 BFGS: 6065 19:58:36 0.234031 0.096162 BFGS: 6066 19:58:36 0.230170 0.101338 BFGS: 6067 19:58:37 0.225549 0.108032 BFGS: 6068 19:58:37 0.220097 0.114551 BFGS: 6069 19:58:37 0.213862 0.120551 BFGS: 6070 19:58:37 0.208160 0.125424 BFGS: 6071 19:58:37 0.201598 0.125221 BFGS: 6072 19:58:37 0.197905 0.119568 BFGS: 6073 19:58:37 0.194463 0.112015 BFGS: 6074 19:58:37 0.190943 0.103405 BFGS: 6075 19:58:37 0.187264 0.094248 BFGS: 6076 19:58:37 0.183422 0.085510 BFGS: 6077 19:58:37 0.179560 0.077481 BFGS: 6078 19:58:37 0.175743 0.072813 BFGS: 6079 19:58:37 0.171980 0.071959 BFGS: 6080 19:58:37 0.168281 0.071169 BFGS: 6081 19:58:37 0.164658 0.070416 BFGS: 6082 19:58:37 0.161121 0.069677 BFGS: 6083 19:58:37 0.157677 0.068936 BFGS: 6084 19:58:37 0.154326 0.068182 BFGS: 6085 19:58:37 0.151069 0.067408 BFGS: 6086 19:58:37 0.147903 0.066608 BFGS: 6087 19:58:37 0.144827 0.065781 BFGS: 6088 19:58:37 0.141837 0.064927 BFGS: 6089 19:58:38 0.138931 0.064044 BFGS: 6090 19:58:38 0.136104 0.063134 BFGS: 6091 19:58:38 0.133349 0.060621 BFGS: 6092 19:58:38 0.130673 0.057898 BFGS: 6093 19:58:38 0.128073 0.055296 BFGS: 6094 19:58:38 0.125541 0.052794 BFGS: 6095 19:58:38 0.123067 0.050380 BFGS: 6096 19:58:38 0.120645 0.048045 BFGS: 6097 19:58:38 0.118269 0.045780 BFGS: 6098 19:58:38 0.115935 0.043953 BFGS: 6099 19:58:38 0.113638 0.043622 BFGS: 6100 19:58:38 0.111472 0.043272 BFGS: 6101 19:58:38 0.108721 0.040934 BFGS: 6102 19:58:38 0.105389 0.038017 BFGS: 6103 19:58:38 0.102847 0.037312 BFGS: 6104 19:58:38 0.100852 0.036267 BFGS: 6105 19:58:38 0.099199 0.035050 BFGS: 6106 19:58:38 0.097784 0.034966 BFGS: 6107 19:58:38 0.096548 0.036170 BFGS: 6108 19:58:38 0.095457 0.037208 BFGS: 6109 19:58:38 0.094484 0.038124 BFGS: 6110 19:58:38 0.093606 0.038945 BFGS: 6111 19:58:38 0.092804 0.039689 BFGS: 6112 19:58:38 0.092059 0.040369 BFGS: 6113 19:58:38 0.091354 0.040991 BFGS: 6114 19:58:38 0.090675 0.041562 BFGS: 6115 19:58:39 0.090008 0.042087 BFGS: 6116 19:58:39 0.089318 0.042470 BFGS: 6117 19:58:39 0.088595 0.042504 BFGS: 6118 19:58:39 0.087861 0.042459 BFGS: 6119 19:58:39 0.087122 0.042390 BFGS: 6120 19:58:39 0.086378 0.042312 BFGS: 6121 19:58:39 0.085632 0.042227 BFGS: 6122 19:58:39 0.084943 0.042138 BFGS: 6123 19:58:39 0.084285 0.042810 BFGS: 6124 19:58:39 0.083576 0.043501 BFGS: 6125 19:58:39 0.082803 0.044089 BFGS: 6126 19:58:39 0.081968 0.044585 BFGS: 6127 19:58:39 0.081076 0.045011 BFGS: 6128 19:58:39 0.080134 0.045383 BFGS: 6129 19:58:39 0.079147 0.045714 BFGS: 6130 19:58:39 0.078121 0.046009 BFGS: 6131 19:58:39 0.077061 0.046275 BFGS: 6132 19:58:39 0.075972 0.046513 BFGS: 6133 19:58:39 0.074856 0.046727 BFGS: 6134 19:58:39 0.073717 0.046919 BFGS: 6135 19:58:39 0.072560 0.047090 BFGS: 6136 19:58:39 0.071386 0.047240 BFGS: 6137 19:58:39 0.070200 0.047372 BFGS: 6138 19:58:39 0.069002 0.047485 BFGS: 6139 19:58:39 0.067797 0.047581 BFGS: 6140 19:58:39 0.066585 0.047661 BFGS: 6141 19:58:39 0.065370 0.047724 BFGS: 6142 19:58:39 0.064153 0.047772 BFGS: 6143 19:58:40 0.062937 0.047805 BFGS: 6144 19:58:40 0.061722 0.047823 BFGS: 6145 19:58:40 0.060510 0.047828 BFGS: 6146 19:58:40 0.059303 0.047818 BFGS: 6147 19:58:40 0.058103 0.047795 BFGS: 6148 19:58:40 0.056910 0.047760 BFGS: 6149 19:58:40 0.055725 0.047711 BFGS: 6150 19:58:40 0.054549 0.047651 BFGS: 6151 19:58:40 0.053383 0.047578 BFGS: 6152 19:58:40 0.052228 0.047493 BFGS: 6153 19:58:40 0.051085 0.047397 BFGS: 6154 19:58:40 0.049954 0.047289 BFGS: 6155 19:58:40 0.048877 0.047225 BFGS: 6156 19:58:40 0.047833 0.047619 BFGS: 6157 19:58:40 0.046754 0.047967 BFGS: 6158 19:58:40 0.045637 0.048226 BFGS: 6159 19:58:40 0.044490 0.048396 BFGS: 6160 19:58:40 0.043325 0.048477 BFGS: 6161 19:58:40 0.042150 0.048474 BFGS: 6162 19:58:40 0.040976 0.048389 BFGS: 6163 19:58:40 0.039809 0.048226 BFGS: 6164 19:58:40 0.038657 0.047990 BFGS: 6165 19:58:40 0.037525 0.047686 BFGS: 6166 19:58:40 0.036416 0.047319 BFGS: 6167 19:58:40 0.035329 0.046891 BFGS: 6168 19:58:40 0.034268 0.046328 BFGS: 6169 19:58:40 0.033241 0.045700 BFGS: 6170 19:58:40 0.032247 0.045050 BFGS: 6171 19:58:40 0.031282 0.044388 BFGS: 6172 19:58:40 0.030338 0.043811 BFGS: 6173 19:58:40 0.029404 0.043357 BFGS: 6174 19:58:41 0.028467 0.042885 BFGS: 6175 19:58:41 0.027523 0.042375 BFGS: 6176 19:58:41 0.026574 0.041825 BFGS: 6177 19:58:41 0.025621 0.041238 BFGS: 6178 19:58:41 0.024664 0.040614 BFGS: 6179 19:58:41 0.023705 0.039956 BFGS: 6180 19:58:41 0.022743 0.039251 BFGS: 6181 19:58:41 0.021781 0.038510 BFGS: 6182 19:58:41 0.020850 0.037741 BFGS: 6183 19:58:41 0.019996 0.038397 BFGS: 6184 19:58:41 0.019041 0.040338 BFGS: 6185 19:58:41 0.017761 0.041218 BFGS: 6186 19:58:41 0.016210 0.041133 BFGS: 6187 19:58:41 0.014445 0.039348 BFGS: 6188 19:58:41 0.013151 0.034878 BFGS: 6189 19:58:41 0.012647 0.031343 BFGS: 6190 19:58:41 0.012088 0.027433 BFGS: 6191 19:58:41 0.011660 0.023521 BFGS: 6192 19:58:41 0.011356 0.020392 BFGS: 6193 19:58:41 0.011053 0.018988 BFGS: 6194 19:58:41 0.010545 0.019097 BFGS: 6195 19:58:41 0.010161 0.021494 BFGS: 6196 19:58:41 0.009904 0.024118 BFGS: 6197 19:58:41 0.009727 0.026189 BFGS: 6198 19:58:41 0.009499 0.027657 BFGS: 6199 19:58:41 0.009407 0.027437 BFGS: 6200 19:58:41 0.009025 0.025267 BFGS: 6201 19:58:41 0.008579 0.022028 BFGS: 6202 19:58:41 0.008482 0.022127 BFGS: 6203 19:58:42 0.008353 0.022218 BFGS: 6204 19:58:42 0.008237 0.022262 BFGS: 6205 19:58:42 0.008128 0.022287 BFGS: 6206 19:58:42 0.008013 0.022186 BFGS: 6207 19:58:42 0.007906 0.021481 BFGS: 6208 19:58:42 0.007700 0.020613 BFGS: 6209 19:58:42 0.007475 0.019933 BFGS: 6210 19:58:42 0.007263 0.019456 BFGS: 6211 19:58:42 0.007063 0.019078 BFGS: 6212 19:58:42 0.006868 0.018741 BFGS: 6213 19:58:42 0.006670 0.018523 BFGS: 6214 19:58:42 0.006470 0.019282 BFGS: 6215 19:58:42 0.006270 0.020125 BFGS: 6216 19:58:42 0.006070 0.020786 BFGS: 6217 19:58:42 0.005869 0.021287 BFGS: 6218 19:58:42 0.005669 0.021647 BFGS: 6219 19:58:42 0.005468 0.021882 BFGS: 6220 19:58:42 0.005267 0.022002 BFGS: 6221 19:58:42 0.005066 0.022016 BFGS: 6222 19:58:42 0.004861 0.021975 BFGS: 6223 19:58:42 0.004652 0.021915 BFGS: 6224 19:58:42 0.004440 0.021820 BFGS: 6225 19:58:42 0.004227 0.021685 BFGS: 6226 19:58:42 0.004013 0.021507 BFGS: 6227 19:58:42 0.003800 0.021283 BFGS: 6228 19:58:42 0.003587 0.021015 BFGS: 6229 19:58:42 0.003376 0.020701 BFGS: 6230 19:58:42 0.003167 0.020343 BFGS: 6231 19:58:42 0.002960 0.019942 BFGS: 6232 19:58:42 0.002758 0.019499 BFGS: 6233 19:58:42 0.002576 0.018989 BFGS: 6234 19:58:42 0.002393 0.018403 BFGS: 6235 19:58:42 0.002215 0.017727 BFGS: 6236 19:58:43 0.002042 0.016971 BFGS: 6237 19:58:43 0.001874 0.016142 BFGS: 6238 19:58:43 0.001737 0.015086 BFGS: 6239 19:58:43 0.001550 0.012839 BFGS: 6240 19:58:43 0.001375 0.009147 BFGS: 6241 19:58:43 0.001249 0.006774 BFGS: 6242 19:58:43 0.001189 0.006854 BFGS: 6243 19:58:43 0.001137 0.006530 BFGS: 6244 19:58:43 0.001085 0.005893 BFGS: 6245 19:58:43 0.001049 0.006206 BFGS: 6246 19:58:43 0.001015 0.005626 BFGS: 6247 19:58:43 0.000967 0.006226 BFGS: 6248 19:58:43 0.000879 0.006814 BFGS: 6249 19:58:43 0.000730 0.006784 BFGS: 6250 19:58:43 0.000616 0.006348 BFGS: 6251 19:58:43 0.000513 0.005825 BFGS: 6252 19:58:43 0.000479 0.005257 BFGS: 6253 19:58:43 0.000415 0.003832 BFGS: 6254 19:58:43 0.000355 0.003122 BFGS: 6255 19:58:43 0.000306 0.003220 BFGS: 6256 19:58:43 0.000273 0.005666 BFGS: 6257 19:58:43 0.000196 0.002850 BFGS: 6258 19:58:43 0.000173 0.002560 BFGS: 6259 19:58:43 0.000155 0.002411 BFGS: 6260 19:58:43 0.000151 0.002447 BFGS: 6261 19:58:43 0.000147 0.002484 BFGS: 6262 19:58:43 0.000140 0.002593 BFGS: 6263 19:58:43 0.000133 0.002696 BFGS: 6264 19:58:43 0.000154 0.004604 BFGS: 6265 19:58:44 0.000120 0.002655 BFGS: 6266 19:58:44 0.000114 0.002509 BFGS: 6267 19:58:44 0.000093 0.002856 BFGS: 6268 19:58:44 0.000084 0.002665 BFGS: 6269 19:58:44 0.000043 0.001409 BFGS: 6270 19:58:44 0.000006 0.000593 BFGS: 6271 19:58:44 0.000003 0.000695 BFGS: 6272 19:58:44 0.000001 0.000193 BFGS: 6273 19:58:44 0.000001 0.000199 BFGS: 6274 19:58:44 0.000000 0.000054 BFGS: 6275 19:58:44 0.000000 0.000006 BFGS: 6276 19:58:44 0.000000 0.000000 BFGS: 6277 19:58:44 -0.000000 0.000000 Minimization converged after 6277 steps. Maximum force component: 1.7004976226756549e-09 eV/Angstrom Maximum stress component: 1.3835961888251844e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.61674632e-34 7.27755085e-01 2.50000000e-01] [1.12331567e-33 2.72244915e-01 7.50000000e-01] [5.00000000e-01 2.27755085e-01 2.50000000e-01] [5.00000000e-01 7.72244915e-01 7.50000000e-01] [4.31138606e-01 1.38122874e-16 2.80966630e-34] [5.68861394e-01 1.38122874e-16 5.00000000e-01] [9.31138606e-01 5.00000000e-01 0.00000000e+00] [6.88613939e-02 5.00000000e-01 5.00000000e-01] [5.68861394e-01 1.38122874e-16 0.00000000e+00] [4.31138606e-01 1.38122874e-16 5.00000000e-01] [6.88613939e-02 5.00000000e-01 0.00000000e+00] [9.31138606e-01 5.00000000e-01 5.00000000e-01] [6.48349096e-37 7.87618020e-01 5.89893770e-01] [0.00000000e+00 2.12381980e-01 8.98937700e-02] [2.65862829e-36 7.87618020e-01 9.10106230e-01] [0.00000000e+00 2.12381980e-01 4.10106230e-01] [5.00000000e-01 2.87618020e-01 5.89893770e-01] [5.00000000e-01 7.12381980e-01 8.98937700e-02] [5.00000000e-01 2.87618020e-01 9.10106230e-01] [5.00000000e-01 7.12381980e-01 4.10106230e-01] [0.00000000e+00 5.77752394e-02 6.17329283e-01] [1.26659232e-36 9.42224761e-01 1.17329283e-01] [0.00000000e+00 5.77752394e-02 8.82670717e-01] [1.46959466e-36 9.42224761e-01 3.82670717e-01] [5.00000000e-01 5.57775239e-01 6.17329283e-01] [5.00000000e-01 4.42224761e-01 1.17329283e-01] [5.00000000e-01 5.57775239e-01 8.82670717e-01] [5.00000000e-01 4.42224761e-01 3.82670717e-01] [1.38961556e-01 6.54296621e-01 2.50000000e-01] [8.61038444e-01 3.45703379e-01 7.50000000e-01] [8.61038444e-01 6.54296621e-01 2.50000000e-01] [1.38961556e-01 3.45703379e-01 7.50000000e-01] [6.38961556e-01 1.54296621e-01 2.50000000e-01] [3.61038444e-01 8.45703379e-01 7.50000000e-01] [3.61038444e-01 1.54296621e-01 2.50000000e-01] [6.38961556e-01 8.45703379e-01 7.50000000e-01] [3.74134429e-01 4.49975796e-01 2.50000000e-01] [6.25865571e-01 5.50024204e-01 7.50000000e-01] [6.25865571e-01 4.49975796e-01 2.50000000e-01] [3.74134429e-01 5.50024204e-01 7.50000000e-01] [8.74134429e-01 9.49975796e-01 2.50000000e-01] [1.25865571e-01 5.00242042e-02 7.50000000e-01] [1.25865571e-01 9.49975796e-01 2.50000000e-01] [8.74134429e-01 5.00242042e-02 7.50000000e-01] [7.74880250e-01 6.45128743e-02 3.86776867e-01] [2.25119750e-01 9.35487126e-01 8.86776867e-01] [2.25119750e-01 6.45128743e-02 1.13223133e-01] [7.74880250e-01 9.35487126e-01 6.13223133e-01] [2.74880250e-01 5.64512874e-01 3.86776867e-01] [7.25119750e-01 4.35487126e-01 8.86776867e-01] [7.25119750e-01 5.64512874e-01 1.13223133e-01] [2.74880250e-01 4.35487126e-01 6.13223133e-01] [2.25119750e-01 9.35487126e-01 6.13223133e-01] [7.74880250e-01 6.45128743e-02 1.13223133e-01] [7.74880250e-01 9.35487126e-01 8.86776867e-01] [2.25119750e-01 6.45128743e-02 3.86776867e-01] [7.25119750e-01 4.35487126e-01 6.13223133e-01] [2.74880250e-01 5.64512874e-01 1.13223133e-01] [2.74880250e-01 4.35487126e-01 8.86776867e-01] [7.25119750e-01 5.64512874e-01 3.86776867e-01] [8.71755124e-01 6.94891081e-01 6.17327333e-01] [1.28244876e-01 3.05108919e-01 1.17327333e-01] [1.28244876e-01 6.94891081e-01 8.82672667e-01] [8.71755124e-01 3.05108919e-01 3.82672667e-01] [3.71755124e-01 1.94891081e-01 6.17327333e-01] [6.28244876e-01 8.05108919e-01 1.17327333e-01] [6.28244876e-01 1.94891081e-01 8.82672667e-01] [3.71755124e-01 8.05108919e-01 3.82672667e-01] [1.28244876e-01 3.05108919e-01 3.82672667e-01] [8.71755124e-01 6.94891081e-01 8.82672667e-01] [8.71755124e-01 3.05108919e-01 1.17327333e-01] [1.28244876e-01 6.94891081e-01 6.17327333e-01] [6.28244876e-01 8.05108919e-01 3.82672667e-01] [3.71755124e-01 1.94891081e-01 8.82672667e-01] [3.71755124e-01 8.05108919e-01 1.17327333e-01] [6.28244876e-01 1.94891081e-01 6.17327333e-01] [7.65872837e-01 1.97815368e-01 6.16343530e-01] [2.34127163e-01 8.02184632e-01 1.16343530e-01] [2.34127163e-01 1.97815368e-01 8.83656470e-01] [7.65872837e-01 8.02184632e-01 3.83656470e-01] [2.65872837e-01 6.97815368e-01 6.16343530e-01] [7.34127163e-01 3.02184632e-01 1.16343530e-01] [7.34127163e-01 6.97815368e-01 8.83656470e-01] [2.65872837e-01 3.02184632e-01 3.83656470e-01] [2.34127163e-01 8.02184632e-01 3.83656470e-01] [7.65872837e-01 1.97815368e-01 8.83656470e-01] [7.65872837e-01 8.02184632e-01 1.16343530e-01] [2.34127163e-01 1.97815368e-01 6.16343530e-01] [7.34127163e-01 3.02184632e-01 3.83656470e-01] [2.65872837e-01 6.97815368e-01 8.83656470e-01] [2.65872837e-01 3.02184632e-01 1.16343530e-01] [7.34127163e-01 6.97815368e-01 6.16343530e-01]] cellpar = Cell([[72.66645536589981, -1.1925702006055268e-35, 0.0], [5.530180671752961e-36, 40.39725639058839, 0.0], [0.0, 0.0, 37.68739897948852]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.86306351e-10 -4.40284313e-10 0.00000000e+00] [-6.86306351e-10 4.40284313e-10 -1.45166580e-32] [-6.86306351e-10 -4.40284313e-10 0.00000000e+00] [ 6.86306351e-10 4.40284313e-10 -7.25832902e-33] [ 6.86306351e-10 -4.40284313e-10 0.00000000e+00] [-6.86306351e-10 4.40284313e-10 0.00000000e+00] [-6.86306351e-10 -4.40284313e-10 0.00000000e+00] [ 6.86306351e-10 4.40284313e-10 -3.62916451e-33] [-3.43153175e-10 1.40851870e-09 -1.70049762e-09] [ 3.43153175e-10 -1.40851870e-09 -1.70049762e-09] [ 3.43153175e-10 1.40851870e-09 1.70049762e-09] [-3.43153175e-10 -1.40851870e-09 1.70049762e-09] [-3.43153175e-10 1.40851870e-09 -1.70049762e-09] [ 3.43153175e-10 -1.40851870e-09 -1.70049762e-09] [ 3.43153175e-10 1.40851870e-09 1.70049762e-09] [-3.43153175e-10 -1.40851870e-09 1.70049762e-09] [ 3.43153175e-10 -1.40851870e-09 1.70049762e-09] [-3.43153175e-10 1.40851870e-09 1.70049762e-09] [-3.43153175e-10 -1.40851870e-09 -1.70049762e-09] [ 3.43153175e-10 1.40851870e-09 -1.70049762e-09] [ 3.43153175e-10 -1.40851870e-09 1.70049762e-09] [-3.43153175e-10 1.40851870e-09 1.70049762e-09] [-3.43153175e-10 -1.40851870e-09 -1.70049762e-09] [ 3.43153175e-10 1.40851870e-09 -1.70049762e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.57938767e-13 -5.95221838e-13 -1.38359619e-12 0.00000000e+00 0.00000000e+00 2.38173235e-50] energy per atom = -3.282398507587419e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0